4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid

C32H37ClN6O4S — CID 129279101

IUPAC4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCN(CC1CCN(C(=O)O)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C32H37ClN6O4S/c1-37(20-22-14-16-38(17-15-22)32(40)41)24-9-7-8-23(18-24)35-31-34-19-28(33)30(36-31)27-21-39(29-13-6-5-12-26(27)29)44(42,43)25-10-3-2-4-11-25/h2-6,10-13,19,21-24H,7-9,14-18,20H2,1H3,(H,40,41)(H,34,35,36)/t23-,24+/m1/s1
InChIKeyURAMRVCPNMBHBP-RPWUZVMVSA-N
MW637.21 g/mol
LogP6.03
Rot. Bonds8

About 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid

4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid (PubChem CID 129279101) has the molecular formula C32H37ClN6O4S and a molecular weight of 637.21 g/mol. Its IUPAC name is 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid
PubChem CID129279101
Molecular FormulaC32H37ClN6O4S
Molecular Weight637.21 g/mol
Exact Mass636.23
IUPAC Name4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCN(CC1CCN(C(=O)O)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C32H37ClN6O4S/c1-37(20-22-14-16-38(17-15-22)32(40)41)24-9-7-8-23(18-24)35-31-34-19-28(33)30(36-31)27-21-39(29-13-6-5-12-26(27)29)44(42,43)25-10-3-2-4-11-25/h2-6,10-13,19,21-24H,7-9,14-18,20H2,1H3,(H,40,41)(H,34,35,36)/t23-,24+/m1/s1
InChIKeyURAMRVCPNMBHBP-RPWUZVMVSA-N
XLogP6.03
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.21
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid (CID 129279101) is 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid is CN(CC1CCN(C(=O)O)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid?
The InChIKey is URAMRVCPNMBHBP-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H37ClN6O4S/c1-37(20-22-14-16-38(17-15-22)32(40)41)24-9-7-8-23(18-24)35-31-34-19-28(33)30(36-31)27-21-39(29-13-6-5-12-26(27)29)44(42,43)25-10-3-2-4-11-25/h2-6,10-13,19,21-24H,7-9,14-18,20H2,1H3,(H,40,41)(H,34,35,36)/t23-,24+/m1/s1.
What are the key properties of 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid?
4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid has a molecular weight of 637.21 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129279101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).